160506
  -OEChem-05042413253D

 40 42  0     1  0  0  0  0  0999 V2000
   -2.4638   -0.1288    0.1525 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2818    0.6955   -0.1292 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4796    2.1264    0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0585    0.0537    0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7442    2.7549   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9465    1.8447    0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6694    0.4285   -0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2486    0.7990    0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0721   -1.4314    0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414    0.7420    1.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5326   -2.3478    1.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912    1.5029   -0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7900   -1.8065   -0.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4361    1.4230    0.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4135   -3.7056    0.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5860    2.1838   -1.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9090   -3.1643   -1.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6084    2.1438   -0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3072   -4.1138   -0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1744    0.7070   -1.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6398    2.7822    0.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5587    2.1207    1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2134    0.1220    1.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6093    2.9241   -1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9229    3.7329    0.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1883    1.8182    1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8225    2.2545   -0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6033   -0.1809    1.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5209   -0.2168   -0.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5705    0.4201   -1.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1167    0.1820    2.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0887   -2.0440    1.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6386    1.5429   -1.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2504   -1.1002   -1.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326    1.3911    1.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8805   -4.4451    1.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7234    2.7403   -2.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4651   -3.4826   -2.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5393    2.6726   -0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3990   -5.1710   -0.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 20  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 31  1  0  0  0  0
 11 15  1  0  0  0  0
 11 32  1  0  0  0  0
 12 16  2  0  0  0  0
 12 33  1  0  0  0  0
 13 17  2  0  0  0  0
 13 34  1  0  0  0  0
 14 18  2  0  0  0  0
 14 35  1  0  0  0  0
 15 19  2  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
160506

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
6
9
5
2
8
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.9
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 0.27
28 0.36
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 0.29
40 0.15
7 0.27
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 1 donor
6 1 2 3 5 6 7 rings
6 8 10 12 14 16 18 rings
6 9 11 13 15 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000272FA00000001

> <PUBCHEM_MMFF94_ENERGY>
48.579

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18335969931522738605
11578080 2 11981800854153506477
11833330 49 17617930774252190313
12054548 360 17256528513478572428
12553582 1 17112977925098716370
12643181 29 18411149035467805364
12788726 201 17756988174791839786
13140716 1 18338798918473363817
13538477 17 17972590258873612360
13583140 156 17343213332584124264
13681431 1 17838060294924162458
14955137 171 16832093940172382225
15042514 8 18048880985262550162
15490181 8 18408608054139905953
15502722 9 18268149760402887637
15906896 17 18046061824601018922
16752209 62 18051123997652385786
16945 1 18192150627347820320
20567600 347 18412538817094694895
20645476 183 18263362645615572364
21524375 3 18335412499879800833
21731228 192 18410569600027135848
22112679 90 17256831398951688568
2255824 54 18194685852396149431
22907989 373 17832149689801441429
23366157 5 18046067060350515473
23419403 2 17395631221274897266
23557571 272 17695632140534016624
23559900 14 17978502045402237433
23598288 3 17901107735202236666
23728640 28 18267007539794439490
2748010 2 18265638600256862435
3091708 16 9264747196358052635
3187 122 16612465920761278553
34934 24 17040923633315346745
352729 6 18336270157804495377
4409770 3 18122347053632251726
458136 41 18340222790574539105
474229 33 18337107994650265347
532947 4 18197221347975158142
6138700 20 18052258398038381870
6443956 14 17979635633031449632
7164475 11 17759525865030285380
7364860 26 18126279736305390417
81228 2 17693932303598315747
81539 233 18337381652491293077
84936 182 18200873954992363033
90316 7 17619074270819574642
9981440 41 18410285904816233617

> <PUBCHEM_SHAPE_MULTIPOLES>
386.03
5.25
5.01
1.12
2.15
5.82
-0.03
-6.46
-0.03
-0.58
-0.55
-0.61
0.21
0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
828.796

> <PUBCHEM_SHAPE_VOLUME>
209.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$